(2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid

C34H46O13 — CID 177431196

About (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid

(2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid (PubChem CID 177431196) has the molecular formula C34H46O13 and a molecular weight of 662.73 g/mol. Its IUPAC name is (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid
• PubChem CID: 177431196
• Molecular Formula: C34H46O13
• Molecular Weight: 662.73 g/mol
• Exact Mass: 662.29
• IUPAC Name: (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid
• SMILES: COC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)[C@H](O)C(=O)O
• InChI: InChI=1S/C34H46O13/c1-33(2)44-24-22(19-40-17-20-13-9-7-10-14-20)42-32(28(26(24)45-33)41-18-21-15-11-8-12-16-21)43-25(23(35)30(36)37)27-29(31(38-5)39-6)47-34(3,4)46-27/h7-16,22-29,31-32,35H,17-19H2,1-6H3,(H,36,37)/t22-,23+,24+,25-,26+,27+,28-,29-,32+/m1/s1
• InChIKey: PUVMZVGRUSTGIK-COWKJANCSA-N
• XLogP: 3.00
• TPSA: 149.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.73
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid?

The IUPAC name of (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid (CID 177431196) is (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid.

What is the SMILES notation for (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid?

The canonical SMILES for (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid is COC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)[C@H](O)C(=O)O.

What is the InChIKey of (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid?

The InChIKey is PUVMZVGRUSTGIK-COWKJANCSA-N. The full InChI is InChI=1S/C34H46O13/c1-33(2)44-24-22(19-40-17-20-13-9-7-10-14-20)42-32(28(26(24)45-33)41-18-21-15-11-8-12-16-21)43-25(23(35)30(36)37)27-29(31(38-5)39-6)47-34(3,4)46-27/h7-16,22-29,31-32,35H,17-19H2,1-6H3,(H,36,37)/t22-,23+,24+,25-,26+,27+,28-,29-,32+/m1/s1.

What are the key properties of (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid?

(2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid has a molecular weight of 662.73 g/mol, XLogP of 3.00, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 177431196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).